Detailed information for compound 1103944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.808 | Formula: C18H19ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 3.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C=N/CCCCNC(=O)c1ccccc1O)O
  • InChi: 1S/C18H19ClN2O3/c19-14-7-8-16(22)13(11-14)12-20-9-3-4-10-21-18(24)15-5-1-2-6-17(15)23/h1-2,5-8,11-12,22-23H,3-4,9-10H2,(H,21,24)/b20-12+
  • InChiKey: LDBKUINTGXLERU-UDWIEESQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli 3-oxoacyl-[acyl-carrier-protein] synthase III Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium falciparum beta-ketoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans 3-oxoacyl-ACP synthase Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Neospora caninum 3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative Get druggable targets OG5_129509 All targets in OG5_129509
Plasmodium knowlesi beta-ketoacyl-acyl carrier protein synthase III precursor, putative Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium ulcerans beta-ketoacyl synthase-like protein Get druggable targets OG5_129509 All targets in OG5_129509
Chlamydia trachomatis oxoacyl-ACP synthase III Get druggable targets OG5_129509 All targets in OG5_129509
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) Get druggable targets OG5_129509 All targets in OG5_129509
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Conserved hypothetical protein 3-oxoacyl-[acyl-carrier-protein] synthase III 317 aa 265 aa 26.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0377 0.0417
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0497 0.0838
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0177 0.3528
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.072 0.3011
Loa Loa (eye worm) CXXC zinc finger family protein 0.0094 0.1038 0.1878
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0653 0.0653
Echinococcus granulosus mixed lineage leukemia protein mll 0.0026 0.0179 0.118
Loa Loa (eye worm) hypothetical protein 0.0028 0.0204 0.0339
Schistosoma mansoni cpg binding protein 0.01 0.1105 0.462
Brugia malayi MH2 domain containing protein 0.0131 0.1491 0.268
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Echinococcus multilocularis phd:f box containing protein 0.0017 0.0068 0.0068
Schistosoma mansoni ap endonuclease 0.0042 0.0377 0.1577
Schistosoma mansoni phd/f-box containing protein 0.0017 0.0068 0.0286
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0497 0.3284
Brugia malayi Pre-SET motif family protein 0.0066 0.0678 0.1174
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0377 0.0659
Loa Loa (eye worm) histone methyltransferase 0.0032 0.0251 0.0425
Schistosoma mansoni protein phosphatase 2C 0.0017 0.0068 0.0286
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0377 0.0417
Brugia malayi jmjC domain containing protein 0.0064 0.0653 0.1126
Brugia malayi intermediate filament protein 0.0028 0.021 0.0305
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0055 0.0228
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0177 0.053
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.1514 0.6331
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0026 0.0179 0.118
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0032 0.0251 0.0251
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0497 0.0497
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0446 0.5437 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0383 0.4655 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1043 0.1043
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0653 0.0653
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0678 0.1215
Echinococcus granulosus cpg binding protein 0.01 0.1105 0.7297
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0066 0.0678 0.2837
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.072 0.3011
Loa Loa (eye worm) hypothetical protein 0.0111 0.1242 0.2255
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0383 0.4655 1
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0653 0.2729
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0046 0.0047
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0377 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0366 0.1529
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0497 0.3284
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 0.1883 0.3408
Leishmania major hypothetical protein, conserved 0.0026 0.0177 0.0754
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.021 0.0305
Loa Loa (eye worm) hypothetical protein 0.0273 0.327 0.5999
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.1043 0.185
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0026 0.0179 0.0747
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1043 0.4361
Schistosoma mansoni hypothetical protein 0.0041 0.0366 0.1529
Echinococcus granulosus phd:f box containing protein 0.0017 0.0068 0.0451
Toxoplasma gondii aldehyde dehydrogenase 0.0132 0.1514 0.7034
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Loa Loa (eye worm) hypothetical protein 0.0273 0.327 0.5999
Echinococcus granulosus jumonji domain containing 1A 0.0017 0.0068 0.0451
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.0623 0.4116
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0497 0.088
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0026 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0014 0.0027 0.0012
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0066 0.0678 0.2968
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0026 0.0179 0.0179
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.1043 0.1888
Echinococcus granulosus lamin dm0 0.0028 0.021 0.1388
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0017 0.0068 0.0286
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0377 0.5
Brugia malayi hypothetical protein 0.0273 0.327 0.598
Onchocerca volvulus 0.0507 0.6205 1
Echinococcus granulosus lysine specific demethylase 5A 0.0069 0.072 0.4756
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0177 0.0238
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1043 0.6888
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Onchocerca volvulus 0.0094 0.1038 0.138
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0383 0.4655 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0162 0.1883 0.3408
Trichomonas vaginalis set domain proteins, putative 0.0507 0.6205 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0032 0.0251 0.1656
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0377 0.0615
Schistosoma mansoni hypothetical protein 0.0111 0.1242 0.5192
Toxoplasma gondii histone lysine methyltransferase SET1 0.0181 0.2124 1
Echinococcus multilocularis lamin 0.0028 0.021 0.021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0366 0.0366
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0027 0.0027
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1043 0.1043
Schistosoma mansoni ap endonuclease 0.0042 0.0377 0.1577
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.0377 1
Echinococcus multilocularis lamin dm0 0.0028 0.021 0.021
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.1242 0.2218
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0022 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0028 0.021 0.035
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.0377 0.2136
Brugia malayi hypothetical protein 0.0041 0.0366 0.0594
Loa Loa (eye worm) hypothetical protein 0.0162 0.1883 0.3439
Echinococcus multilocularis musashi 0.0028 0.021 0.021
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.021 0.035
Schistosoma mansoni lamin 0.0028 0.021 0.0879
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.0678 0.448
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.072 0.1292
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0066 0.0678 0.0678
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0377 0.0673
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0177 0.3528
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Toxoplasma gondii exonuclease III APE 0.0042 0.0377 0.1502
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0377 0.0673
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.1491 0.2715
Schistosoma mansoni hypothetical protein 0.0051 0.0497 0.2079
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0027 0.0177
Schistosoma mansoni aldehyde dehydrogenase 0.0132 0.1514 0.6331
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0377 0.5
Brugia malayi CXXC zinc finger family protein 0.0094 0.1038 0.184
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0377 0.0377
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Brugia malayi Pre-SET motif family protein 0.0446 0.5437 1
Echinococcus granulosus lamin 0.0028 0.021 0.1388
Loa Loa (eye worm) jmjC domain-containing protein 0.0017 0.0068 0.0089
Onchocerca volvulus 0.0066 0.0678 0.0781
Schistosoma mansoni jumonji domain containing protein 0.0017 0.0068 0.0286
Plasmodium vivax SET domain protein, putative 0.0066 0.0678 0.133
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0022 0.0136 0.0896
Echinococcus multilocularis JmjC domain containing protein 4 0.0017 0.0068 0.0068
Echinococcus multilocularis cpg binding protein 0.01 0.1105 0.1105
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.0017 0.0068 0.0089
Onchocerca volvulus Huntingtin homolog 0.0273 0.327 0.5104
Brugia malayi hypothetical protein 0.0017 0.0063 0.0033
Schistosoma mansoni phosphatidylserine receptor 0.0017 0.0068 0.0286
Echinococcus multilocularis GPCR, family 2 0.0051 0.0497 0.0497
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.0678 0.0678
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0497 0.0497
Loa Loa (eye worm) intermediate filament protein 0.0028 0.021 0.035
Brugia malayi jmjC domain containing protein 0.0069 0.072 0.1251
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0366 0.2415
Schistosoma mansoni intermediate filament proteins 0.0028 0.021 0.0879
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0177 0.3528
Schistosoma mansoni lamin 0.0028 0.021 0.0879
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0132 0.1514 0.2658
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.0377 1
Brugia malayi F/Y-rich N-terminus family protein 0.0031 0.0246 0.0372
Echinococcus multilocularis jumonji domain containing 1A 0.0017 0.0068 0.0068
Schistosoma mansoni cpg binding protein 0.01 0.1105 0.462
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0132 0.1514 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0383 0.4655 1
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.1491 0.2715
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0202 0.2392 1
Echinococcus granulosus GPCR family 2 0.0051 0.0497 0.3284
Brugia malayi hypothetical protein 0.0026 0.0177 0.0244
Echinococcus multilocularis lysine specific demethylase 6a 0.0017 0.0068 0.0068
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0132 0.1514 0.1514
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0497 0.0838
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0377 0.2491
Entamoeba histolytica fatty acid elongase, putative 0.005 0.0479 1
Echinococcus granulosus JmjC domain containing protein 4 0.0017 0.0068 0.0451
Onchocerca volvulus Huntingtin homolog 0.0273 0.327 0.5104
Loa Loa (eye worm) hypothetical protein 0.0026 0.0177 0.029
Schistosoma mansoni cpg binding protein 0.0094 0.1038 0.4338
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1043 0.6888
Echinococcus granulosus intermediate filament protein 0.0028 0.021 0.1388
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0678 0.2837
Loa Loa (eye worm) hypothetical protein 0.0051 0.0497 0.088
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0383 0.4655 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0132 0.1514 0.2658
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 0.1883 0.3439
Echinococcus granulosus lysine specific demethylase 6a 0.0017 0.0068 0.0451
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0383 0.4655 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0132 0.1514 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0653 0.4311
Brugia malayi jmjC domain containing protein 0.0017 0.0068 0.0042
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0377 0.1016

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.32 ug ml-1 Inhibition of Escherichia coli Beta-ketoacyl-ACP synthase III expressed in Escherichia coli BL21 (DE3) by liquid scintillation counting ChEMBL. 19884012
MIC (functional) > 50 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay ChEMBL. 19884012

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.